0 B9R0.15 C=CCC(CCC)C(=O)O PH004878 [0,0,0,0,0,0|0,0,2]=2 1 B9R0.15 CC/C=C(\CCC)/C(=O)O PH002965 [0,0,0,0,0,0|0,0,2]=2 2 B9R0.15 CCCC(CCC)C(=O)Cl CDS001452 [0,0,0,0,0,0|1,0,2]=3 3 B8R0.22 CCCC(C=O)CCC PH014413 [1,0,0,0,0,0|0,0,2]=3 4 B10R0.23 C#CCC(NC(=O)C)C(=O)O PH011747 [0,1,0,0,0,0|1,0,2]=4 5 B10R0.23 C=CCC(NC(=O)C)C(=O)O S802913 [0,1,0,0,0,0|1,0,2]=4 6 B10R0.23 CCC[C@@H](NC(=O)C)C(=O)O CDS000759 [0,1,0,0,0,0|1,0,0]=2 7 B10R0.23 COCC(CC(=O)O)C(=O)O S950092 [0,1,0,0,0,0|2,0,1]=4 8 B10R0.23 CSCC(NC(=O)C)C(=O)O S784133 [0,1,0,0,0,0|2,0,0]=3 9 B10R0.30 CC[C@H](C)[C@H](NC=O)C(=O)O PH010493 [0,1,0,0,0,0|2,0,0]=3 10 B10R0.73 CCCC(N=C=S)C(=O)OC CBR01112 [0,1,0,0,0,0|2,0,1]=4 11 B10R0.88 C(=O)NC(CCSC)C(=O)O S601047 [0,1,0,0,0,0|2,0,0]=3 12 B10R0.139 CCCC(CCC)S(=O)(=O)O PH015877 [0,1,0,0,0,0|1,0,2]=4 13 B10R1.4 CS/C=C/1\CCCCC1=O L169943 [0,0,0,1,0,0|2,0,1]=4 14 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [0,0,0,1,0,0|1,0,1]=3 15 B10R1.58 CC1=C(OC(=C1)C(=O)O)C CDS011379 [0,0,0,1,0,0|1,0,2]=4 16 B10R1.58 CN1CC(CC1=O)C(=O)O PH009903 [0,0,0,1,0,0|2,0,1]=4 17 B10R1.113 CN1CCCC(C1)C(=O)N PH013754 [0,0,0,1,0,0|2,0,1]=4 18 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,0,0,1,0,0|1,0,1]=3 19 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,0,0,1,0,0|1,0,1]=3 20 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [0,0,0,1,0,0|2,0,1]=4 21 B10R1.113 CN1CCOC(C1)C(=O)O CDS009752 [0,0,0,1,0,0|2,0,1]=4 22 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,0,0,1,0,0|1,0,2]=4 23 B10R1.113 O=C(O)C1CNCC(C1)O CDS021813 [0,0,0,1,0,0|2,0,1]=4 24 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,0,0,1,0,0|2,0,0]=3 25 B10R1.130 CCCC1SC(=NC1=O)N PH012717 [0,0,0,1,0,0|3,0,0]=4 26 B10R1.381 COCC1(CCC1)C(=O)O CBR00313 [0,0,0,1,0,0|1,0,1]=3 27 B7R0.5 C(=O)NC(C)C(=O)O L159670 [2,0,0,0,0,0|2,0,0]=4 28 B7R0.5 CC(OC=O)C(=O)O PH007044 [2,0,0,0,0,0|2,0,0]=4 29 B7R0.5 CCCC(C)C(C)O S433373 [2,0,0,0,0,0|1,0,1]=4 30 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [2,0,0,0,0,0|2,0,0]=4 31 B7R0.5 CCOC(C)C(=O)O CBR01494 [2,0,0,0,0,0|1,0,0]=3 32 B7R0.5 CCSC(C)C(=O)O CBR01403 [2,0,0,0,0,0|1,0,0]=3 33 B7R0.5 CNCC(C)C(=O)O CBR01429 [2,0,0,0,0,0|1,0,0]=3 34 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [2,0,0,0,0,0|1,0,1]=4 35 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [2,0,0,0,0,0|1,0,0]=3 36 B7R0.5 NCCC(N)C(=O)O PH018181 [2,0,0,0,0,0|2,0,0]=4 37 B7R0.15 CCC(CC)C(=O)C PH016168 [2,0,0,0,0,0|1,0,1]=4 38 B7R0.15 CCC(CC)C(=O)N S378488 [2,0,0,0,0,0|1,0,1]=4 39 B7R0.15 CCC(NN)C(=O)O PH009006 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.15 CCC(NO)C(=O)O S283789 [2,0,0,0,0,0|2,0,0]=4 41 B7R0.7 C/C=C/C(O)CCC S417386 [2,0,0,0,0,0|0,0,0]=2 42 B7R0.7 C=CCC(O)/C=C\C S505013 [2,0,0,0,0,0|0,0,2]=4 43 B7R0.7 C=CCC(O)CCC S350389 [2,0,0,0,0,0|0,0,2]=4 44 B9R0.29 CCC(C)C(NC)C(=O)O S783234 [1,1,0,0,0,0|1,0,0]=3 45 B9R0.33 C(=O)NC(C(=O)O)C(C)C S756725 [1,1,0,0,0,0|2,0,0]=4 46 B9R0.33 CCCC(C(=O)N)C(=O)N PH009402 [1,1,0,0,0,0|2,0,0]=4 47 B9R0.39 [C@@H](CC)(NC(=O)C)C(=O)O S777684 [1,1,0,0,0,0|1,0,0]=3 48 B11R0.32 C(CC(C)C)(NC(=O)C)C(=O)O S451312 [0,2,0,0,0,0|1,0,0]=3 49 B11R0.32 C(CC(C)C)(NC(=O)C)C(=O)O S789054 [0,2,0,0,0,0|1,0,0]=3 50 B11R0.32 CC(=O)NC(CC(C)C)C(=O)N S782882 [0,2,0,0,0,0|2,0,0]=4 51 B11R0.32 [C@@H](CC(C)C)(NC(=O)C)C(=O)N S776254 [0,2,0,0,0,0|2,0,0]=4 52 B11R0.115 CCC(C)C(NC(=O)C)C(=O)N S784265 [0,2,0,0,0,0|2,0,0]=4 53 B11R0.115 CCC(C)C(NC(=O)C)C(=O)O S783080 [0,2,0,0,0,0|1,0,0]=3 54 B11R0.115 CCC(C)C(NC(=O)C)C(=O)O S783501 [0,2,0,0,0,0|1,0,0]=3 55 B11R0.160 CCCCC(CC(=O)C)C(=O)O PH007649 [0,2,0,0,0,0|0,0,1]=3 56 B11R0.160 CCCCC(CC(C)C)C(=O)O PH010197 [0,2,0,0,0,0|0,0,2]=4 57 B11R0.160 CCCCC(NC(=O)C)C(=O)O S787078 [0,2,0,0,0,0|1,0,0]=3 58 B11R0.160 CCCCC(NC(=O)C)C(=O)O S787264 [0,2,0,0,0,0|1,0,0]=3 59 B11R0.160 CCCNC(CC(C)C)C(=O)O PH010416 [0,2,0,0,0,0|0,0,2]=4 60 B11R0.160 CSCCC(NC(=O)C)C(=O)N S776882 [0,2,0,0,0,0|2,0,0]=4 61 B11R0.160 CSCCC(NC(=O)N)C(=O)O CDS012418 [0,2,0,0,0,0|2,0,0]=4 62 B11R0.236 CCCC(NC(=O)CCl)C(=O)O S450839 [0,2,0,0,0,0|1,0,0]=3 63 B11R0.41 CCCC(C(=O)NC)C(=O)NC PH007138 [0,2,0,0,0,0|2,0,0]=4 64 B11R0.36 CCCCC(CCCC)C(=O)O PH002580 [0,2,0,0,0,0|0,0,2]=4 65 B11R0.78 CCCCCC(CCC)C(=O)O VBP00053 [0,2,0,0,0,0|0,0,2]=4 66 B9R1.6 CC(=O)C1CCCCC1 PH000084 [1,0,0,1,0,0|1,0,1]=4 67 B9R1.6 CC(O)C1C=CCCC1 T181412 [1,0,0,1,0,0|1,0,1]=4 68 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [1,0,0,1,0,0|2,0,0]=4 69 B9R1.6 O=C(O)C1=COCCC1 CDS022220 [1,0,0,1,0,0|1,0,1]=4 70 B9R1.6 O=C(O)C1C=CCC=C1 T167908 [1,0,0,1,0,0|0,0,2]=4 71 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [1,0,0,1,0,0|1,0,0]=3 72 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [1,0,0,1,0,0|1,0,1]=4 73 B9R1.6 O=C(O)C1CCSCN1 CBR00886 [1,0,0,1,0,0|2,0,0]=4 74 B9R1.6 O=C(O)C1CNCCN1 PH011527 [1,0,0,1,0,0|2,0,0]=4 75 B9R1.6 O=C(O)C1CNCCO1 CDS017627 [1,0,0,1,0,0|2,0,0]=4 76 B9R1.33 C=CCC1CCOC1=O T230685 [1,0,0,1,0,0|0,0,2]=4 77 B9R1.35 N[C@@H]1C=C[C@@H](C1)C(=O)O CDS007467 [1,0,0,1,0,0|1,0,0]=3 78 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [1,0,0,1,0,0|1,0,1]=4 79 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [1,0,0,1,0,0|2,0,0]=4 80 B9R1.41 CC(=O)C1=C(CCC1)C R426032 [1,0,0,1,0,0|1,0,1]=4 81 B9R1.90 CCC1NC(=O)C1CC T173827 [1,0,0,1,0,0|1,0,1]=4 82 B9R1.119 CCC1(COC1)C(=O)O SYX00406 [1,0,0,1,0,0|1,0,1]=4 83 B9R1.179 COCC1(CC1)C(=O)O CDS008272 [1,0,0,1,0,0|1,0,1]=4 84 B9R1.2 C(=O)C1=CC(CCC1)C S895652 [1,0,0,1,0,0|0,0,2]=4 85 B9R1.89 O=CC1CCCCCC1 PH015086 [1,0,0,1,0,0|0,0,2]=4 86 B11R1.157 O=C(O)CC1CCCC(=O)C1 PH018197 [0,0,0,1,0,1|1,0,1]=4 87 B11R1.178 CC(=O)N1CCCC1C(=O)N S776475 [0,1,0,1,0,0|2,0,0]=4 88 B11R1.178 CC(=O)N1CCCC1C(=O)O S777706 [0,1,0,1,0,0|1,0,0]=3 89 B11R1.178 CC(=O)N1CSCC1C(=O)O PH006928 [0,1,0,1,0,0|2,0,0]=4 90 B11R1.178 O=C(O)C1=C(CCC1)C(=O)O S926728 [0,1,0,1,0,0|1,0,1]=4 91 B11R1.143 CN1CCCCCC1C(=O)O CBR00944 [0,1,0,1,0,0|1,0,1]=4 92 B11R1.225 COC(=O)[C@@H]1CC(OC1=O)C T260177 [0,1,0,1,0,0|1,0,0]=3 93 B11R1.672 CC1C[C@H](C(C1C)C)C(=O)O S114979 [0,1,0,1,0,0|0,0,2]=4 94 B11R1.23 COC(=O)C1CCCN(C1)C PH014092 [0,1,0,1,0,0|1,0,1]=4 95 B11R1.23 COC(=O)[C@@H]1C[C@@H](CCN1)C PH019376 [0,1,0,1,0,0|1,0,1]=4 96 B11R1.706 O=C(O)C1CCC=CCCC1 T179795 [0,1,0,1,0,0|0,0,2]=4 97 B11R1.737 O=C(O)C1(CCCCCC1)O S459178 [0,1,0,1,0,0|0,0,2]=4 98 B11R2.47 CC1=CC2CCC1CC2=O T233137 [0,0,0,2,0,0|1,0,0]=3 99 B11R2.202 CC1=CC(=O)C2C1CCC2 T289019 [0,0,0,2,0,0|1,0,1]=4 100 B11R2.845 O=C(O)C1CC2C=CC1C2 S181285 [0,0,0,2,0,0|0,0,2]=4 101 B11R2.845 O=C(O)C1CC2CCC1C2 S37738 [0,0,0,2,0,0|0,0,2]=4 102 B11R2.845 O=C(O)[C@H]1N[C@@H]2CC[C@H]1C2 CDS019191 [0,0,0,2,0,0|1,0,1]=4 103 B11R2.845 [C@@H]12C=C[C@@H](C1)[C@H](C2)C(=O)O S662321 [0,0,0,2,0,0|0,0,2]=4 104 B11R2.102 O=C1OC2C=CC=CC1C2 T174262 [0,0,0,2,0,0|0,0,2]=4